Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations

K. Bronisz, M. Ostafin, O. Kh Poleshchuk, J. Mielcarek, B. Nogaj

    Research output: Contribution to journalArticle

    Abstract

    Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by 35Cl NQR method in order to find the correlation between electronic structure and biological activity. The 35Cl NQR resonance frequencies (νQ) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t0.5), affinity to benzodiazepine receptor (IC50) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of 35Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

    Original languageEnglish
    Pages (from-to)301-306
    Number of pages6
    JournalChemical Physics
    Volume330
    Issue number1-2
    DOIs
    Publication statusPublished - 8 Nov 2006

    Fingerprint

    activity (biology)
    Bioactivity
    Discrete Fourier transforms
    Electronic structure
    Nuclear quadrupole resonance
    Spectroscopy
    Oxazepam
    electronic structure
    Derivatives
    Lorazepam
    Temazepam
    nuclear quadrupole resonance
    Anti-Anxiety Agents
    GABA-A Receptors
    Benzodiazepines
    half life
    spectroscopy
    affinity
    drugs
    computer programs

    Keywords

    • Anxiolytic drugs
    • Benzodiazepines
    • DFT calculations
    • Nuclear quadrupole resonance (NQR) spectroscopy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this

    Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations. / Bronisz, K.; Ostafin, M.; Poleshchuk, O. Kh; Mielcarek, J.; Nogaj, B.

    In: Chemical Physics, Vol. 330, No. 1-2, 08.11.2006, p. 301-306.

    Research output: Contribution to journalArticle

    Bronisz, K. ; Ostafin, M. ; Poleshchuk, O. Kh ; Mielcarek, J. ; Nogaj, B. / Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations. In: Chemical Physics. 2006 ; Vol. 330, No. 1-2. pp. 301-306.
    @article{39cb404c703f49278ff66f59dddc6731,
    title = "Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations",
    abstract = "Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by 35Cl NQR method in order to find the correlation between electronic structure and biological activity. The 35Cl NQR resonance frequencies (νQ) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t0.5), affinity to benzodiazepine receptor (IC50) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of 35Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.",
    keywords = "Anxiolytic drugs, Benzodiazepines, DFT calculations, Nuclear quadrupole resonance (NQR) spectroscopy",
    author = "K. Bronisz and M. Ostafin and Poleshchuk, {O. Kh} and J. Mielcarek and B. Nogaj",
    year = "2006",
    month = "11",
    day = "8",
    doi = "10.1016/j.chemphys.2006.09.001",
    language = "English",
    volume = "330",
    pages = "301--306",
    journal = "Chemical Physics",
    issn = "0301-0104",
    publisher = "Elsevier",
    number = "1-2",

    }

    TY - JOUR

    T1 - Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations

    AU - Bronisz, K.

    AU - Ostafin, M.

    AU - Poleshchuk, O. Kh

    AU - Mielcarek, J.

    AU - Nogaj, B.

    PY - 2006/11/8

    Y1 - 2006/11/8

    N2 - Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by 35Cl NQR method in order to find the correlation between electronic structure and biological activity. The 35Cl NQR resonance frequencies (νQ) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t0.5), affinity to benzodiazepine receptor (IC50) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of 35Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

    AB - Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by 35Cl NQR method in order to find the correlation between electronic structure and biological activity. The 35Cl NQR resonance frequencies (νQ) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t0.5), affinity to benzodiazepine receptor (IC50) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of 35Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

    KW - Anxiolytic drugs

    KW - Benzodiazepines

    KW - DFT calculations

    KW - Nuclear quadrupole resonance (NQR) spectroscopy

    UR - http://www.scopus.com/inward/record.url?scp=33750436578&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=33750436578&partnerID=8YFLogxK

    U2 - 10.1016/j.chemphys.2006.09.001

    DO - 10.1016/j.chemphys.2006.09.001

    M3 - Article

    AN - SCOPUS:33750436578

    VL - 330

    SP - 301

    EP - 306

    JO - Chemical Physics

    JF - Chemical Physics

    SN - 0301-0104

    IS - 1-2

    ER -